7-ethoxy-3-methyl-4-oxido-2-phenylsulfanylquinoxalin-1-ium 1-oxide

C17H16N2O3S — CID 11056545

IUPAC7-ethoxy-3-methyl-4-oxido-2-phenylsulfanylquinoxalin-1-ium 1-oxide
SMILESCCOc1ccc2c(c1)[n+](=O)c(Sc1ccccc1)c(C)n2[O-]
InChIInChI=1S/C17H16N2O3S/c1-3-22-13-9-10-15-16(11-13)19(21)17(12(2)18(15)20)23-14-7-5-4-6-8-14/h4-11H,3H2,1-2H3
InChIKeyFTUNLTXXJMYMJO-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.76
Rot. Bonds4

About 7-ethoxy-3-methyl-4-oxido-2-phenylsulfanylquinoxalin-1-ium 1-oxide

7-ethoxy-3-methyl-4-oxido-2-phenylsulfanylquinoxalin-1-ium 1-oxide (PubChem CID 11056545) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 7-ethoxy-3-methyl-4-oxido-2-phenylsulfanylquinoxalin-1-ium 1-oxide.

Molecular Properties

Compound Name7-ethoxy-3-methyl-4-oxido-2-phenylsulfanylquinoxalin-1-ium 1-oxide
PubChem CID11056545
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name7-ethoxy-3-methyl-4-oxido-2-phenylsulfanylquinoxalin-1-ium 1-oxide
SMILESCCOc1ccc2c(c1)[n+](=O)c(Sc1ccccc1)c(C)n2[O-]
InChIInChI=1S/C17H16N2O3S/c1-3-22-13-9-10-15-16(11-13)19(21)17(12(2)18(15)20)23-14-7-5-4-6-8-14/h4-11H,3H2,1-2H3
InChIKeyFTUNLTXXJMYMJO-UHFFFAOYSA-N
XLogP3.76
TPSA60.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-ethoxybenzenesulfonamide
CID 50773356
2,3-bis[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxidoquinoxalin-1-ium 1-oxide
CID 2276300
3-ethoxy-5-phenylsulfanylaniline
CID 80737383
ethoxybenzene chloride
CID 21193593
3-[(3-ethyl-1-oxido-4-oxo-1,2,4-benzotriazin-4-ium-6-yl)oxy]propan-1-ol;hydrochloride
CID 45266179
5-ethoxy-2-methyl-1-propylindole-3-carbaldehyde
CID 99991192
1-(benzenesulfonyl)-4-ethoxybenzene
CID 12563171
3-(4-ethoxyphenyl)-1-ethyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110546641
N-(benzenesulfonyl)-N-[(4-ethoxyphenyl)sulfanylmethyl]benzenesulfonamide
CID 132509355
1-(2-methyl-1-phenyl-5-propoxyindol-3-yl)ethanone
CID 46891660
2-ethoxynaphthalene
CID 118978197
1-benzyl-6-ethoxy-3-methylindole
CID 15128551

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-3-methyl-4-oxido-2-phenylsulfanylquinoxalin-1-ium 1-oxide?
The IUPAC name of 7-ethoxy-3-methyl-4-oxido-2-phenylsulfanylquinoxalin-1-ium 1-oxide (CID 11056545) is 7-ethoxy-3-methyl-4-oxido-2-phenylsulfanylquinoxalin-1-ium 1-oxide.
What is the SMILES notation for 7-ethoxy-3-methyl-4-oxido-2-phenylsulfanylquinoxalin-1-ium 1-oxide?
The canonical SMILES for 7-ethoxy-3-methyl-4-oxido-2-phenylsulfanylquinoxalin-1-ium 1-oxide is CCOc1ccc2c(c1)[n+](=O)c(Sc1ccccc1)c(C)n2[O-].
What is the InChIKey of 7-ethoxy-3-methyl-4-oxido-2-phenylsulfanylquinoxalin-1-ium 1-oxide?
The InChIKey is FTUNLTXXJMYMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-3-22-13-9-10-15-16(11-13)19(21)17(12(2)18(15)20)23-14-7-5-4-6-8-14/h4-11H,3H2,1-2H3.
What are the key properties of 7-ethoxy-3-methyl-4-oxido-2-phenylsulfanylquinoxalin-1-ium 1-oxide?
7-ethoxy-3-methyl-4-oxido-2-phenylsulfanylquinoxalin-1-ium 1-oxide has a molecular weight of 328.39 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-3-methyl-4-oxido-2-phenylsulfanylquinoxalin-1-ium 1-oxide is sourced from PubChem (CID 11056545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).